CID 129011071

Chebi:137046

Structural Information

Molecular Formula
C21H30O5
SMILES
CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O
InChI
InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1
InChIKey
SSBCUQUXYYMNRG-NAUTVQSMSA-N
Compound name
(6R,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,16,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.20932 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 185.4
[M+Na]+ 385.19854 192.1
[M+NH4]+ 380.24314 196.4
[M+K]+ 401.17248 183.9
[M-H]- 361.20204 185.0
[M+Na-2H]- 383.18399 186.2
[M]+ 362.20877 186.3
[M]- 362.20987 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.